(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine

C21H43NO2 — CID 126672077

IUPAC(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine
SMILESCCCCCCCC(CCCCCCC)N1C[C@H](OC)[C@H](OC)C1
InChIInChI=1S/C21H43NO2/c1-5-7-9-11-13-15-19(16-14-12-10-8-6-2)22-17-20(23-3)21(18-22)24-4/h19-21H,5-18H2,1-4H3/t20-,21+
InChIKeyDGMTUZGKYXYYIE-OYRHEFFESA-N
MW341.58 g/mol
LogP5.42
Rot. Bonds15

About (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine

(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine (PubChem CID 126672077) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine
PubChem CID126672077
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine
SMILESCCCCCCCC(CCCCCCC)N1C[C@H](OC)[C@H](OC)C1
InChIInChI=1S/C21H43NO2/c1-5-7-9-11-13-15-19(16-14-12-10-8-6-2)22-17-20(23-3)21(18-22)24-4/h19-21H,5-18H2,1-4H3/t20-,21+
InChIKeyDGMTUZGKYXYYIE-OYRHEFFESA-N
XLogP5.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-methoxy-1-pentadecan-8-ylpiperidin-4-amine
CID 134177721
(3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine
CID 166714700
(1-tridecan-6-ylazetidin-3-yl)methanamine
CID 134177714
1-octadecan-4-ylaziridine
CID 87223215
4-methyl-1-pentadecan-8-ylpiperidine
CID 129306753
1-undecan-5-ylpiperidine
CID 174506253
1-hexadecan-5-ylpiperidine
CID 175488405
1-pentadecan-8-ylpiperidin-4-amine
CID 134177605
2-(3,4-dimethylpyrrolidin-1-yl)octan-1-amine
CID 79188205
4-hexadecan-8-ylmorpholine
CID 126489366
1-decan-4-ylpiperidine
CID 142178259
4-pentadecan-8-ylthiomorpholine
CID 134320979

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine?
The IUPAC name of (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine (CID 126672077) is (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine.
What is the SMILES notation for (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine?
The canonical SMILES for (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine is CCCCCCCC(CCCCCCC)N1C[C@H](OC)[C@H](OC)C1.
What is the InChIKey of (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine?
The InChIKey is DGMTUZGKYXYYIE-OYRHEFFESA-N. The full InChI is InChI=1S/C21H43NO2/c1-5-7-9-11-13-15-19(16-14-12-10-8-6-2)22-17-20(23-3)21(18-22)24-4/h19-21H,5-18H2,1-4H3/t20-,21+.
What are the key properties of (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine?
(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine has a molecular weight of 341.58 g/mol, XLogP of 5.42, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine is sourced from PubChem (CID 126672077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).